3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid

C12H12ClFO3 — CID 114851096

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)cc2F)CCOC1
InChIInChI=1S/C12H12ClFO3/c13-9-2-1-8(10(14)5-9)6-12(11(15)16)3-4-17-7-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyNOCVKDDSYAPLOQ-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.51
Rot. Bonds3

About 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid

3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid (PubChem CID 114851096) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid
PubChem CID114851096
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)cc2F)CCOC1
InChIInChI=1S/C12H12ClFO3/c13-9-2-1-8(10(14)5-9)6-12(11(15)16)3-4-17-7-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyNOCVKDDSYAPLOQ-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-dichlorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930158
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
CID 55149955
1-[1-[(4-chloro-2-fluorophenyl)methyl]cyclopropyl]ethanone
CID 106797011
3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
CID 114861921
[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol
CID 114113402
1-(3-aminooxolan-3-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114863389
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62740971
3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 114382157
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine
CID 114853535
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid (CID 114851096) is 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)cc2F)CCOC1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid?
The InChIKey is NOCVKDDSYAPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c13-9-2-1-8(10(14)5-9)6-12(11(15)16)3-4-17-7-12/h1-2,5H,3-4,6-7H2,(H,15,16).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid?
3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid has a molecular weight of 258.68 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 114851096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).